cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide

C20H25N3O4 — CID 69204860

IUPACcis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C20H25N3O4/c1-2-7-15(17(24)20-23-14-10-5-6-11-16(14)27-20)22-19(26)13-9-4-3-8-12(13)18(21)25/h5-6,10-13,15H,2-4,7-9H2,1H3,(H2,21,25)(H,22,26)/t12-,13+,15-/m0/s1
InChIKeyMHDAWJWPCRDKHX-GUTXKFCHSA-N
MW371.44 g/mol
LogP2.59
Rot. Bonds7

About cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide

cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide (PubChem CID 69204860) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide
PubChem CID69204860
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namecis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C20H25N3O4/c1-2-7-15(17(24)20-23-14-10-5-6-11-16(14)27-20)22-19(26)13-9-4-3-8-12(13)18(21)25/h5-6,10-13,15H,2-4,7-9H2,1H3,(H2,21,25)(H,22,26)/t12-,13+,15-/m0/s1
InChIKeyMHDAWJWPCRDKHX-GUTXKFCHSA-N
XLogP2.59
TPSA115.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide (CID 69204860) is cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide is CCC[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(N)=O)C(=O)c1nc2ccccc2o1.
What is the InChIKey of cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide?
The InChIKey is MHDAWJWPCRDKHX-GUTXKFCHSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-2-7-15(17(24)20-23-14-10-5-6-11-16(14)27-20)22-19(26)13-9-4-3-8-12(13)18(21)25/h5-6,10-13,15H,2-4,7-9H2,1H3,(H2,21,25)(H,22,26)/t12-,13+,15-/m0/s1.
What are the key properties of cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide?
cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide has a molecular weight of 371.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxopentan-2-yl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 69204860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).